ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate

C17H23N3O2 — CID 45106986

IUPACethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate
SMILESCCCCN(CC)c1nc(C(=O)OCC)nc2ccccc12
InChIInChI=1S/C17H23N3O2/c1-4-7-12-20(5-2)16-13-10-8-9-11-14(13)18-15(19-16)17(21)22-6-3/h8-11H,4-7,12H2,1-3H3
InChIKeyKGCPHZBHPMKJQS-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.43
Rot. Bonds7

About ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate

ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate (PubChem CID 45106986) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate
PubChem CID45106986
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate
SMILESCCCCN(CC)c1nc(C(=O)OCC)nc2ccccc12
InChIInChI=1S/C17H23N3O2/c1-4-7-12-20(5-2)16-13-10-8-9-11-14(13)18-15(19-16)17(21)22-6-3/h8-11H,4-7,12H2,1-3H3
InChIKeyKGCPHZBHPMKJQS-UHFFFAOYSA-N
XLogP3.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate (CID 45106986) is ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate is CCCCN(CC)c1nc(C(=O)OCC)nc2ccccc12.
What is the InChIKey of ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate?
The InChIKey is KGCPHZBHPMKJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-7-12-20(5-2)16-13-10-8-9-11-14(13)18-15(19-16)17(21)22-6-3/h8-11H,4-7,12H2,1-3H3.
What are the key properties of ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate?
ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl(ethyl)amino]quinazoline-2-carboxylate is sourced from PubChem (CID 45106986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).